Study on novel PtNP–sorafenib and its interaction with VEGFR2 von Liu, Ruirui, Meng, Yajie, Zhu, Min, Zhai, Honglin, Lv, Wenjuan, Wen, Tao, Jin, Nengzhi

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Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis von Qi, Yanjiao, Liu, Yue, Zhang, Bo, Wang, Mingyang, Cao, Long, Song, Li, Jin, Nengzhi, Zhang, Hong

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Fixed-Component Lanthanide-Hybrid-Fabricated Full-Color Photoluminescent Films as Vapoluminescent Sensors von Xu, Jun, Jia, Lei, Jin, Nengzhi, Ma, Yufei, Liu, Xiao, Wu, Wenyu, Liu, Weisheng, Tang, Yu, Zhou, Feng

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Is Crocin a Potential Anti-tumor Candidate Targeting Microtubules? Computational Insights From Molecular Docking and Dynamics Simulations von Wang, Ze, Ren, Juan, Jin, Nengzhi, Liu, Xingyi, Li, Xiaofei

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Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulations von Ning, Lulu, Guo, Jingjing, Bai, Qifeng, Jin, Nengzhi, Liu, Huanxiang, Yao, Xiaojun

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Modeling a new water channel that allows SET9 to dimethylate p53 von Bai, Qifeng, Shen, Yulin, Yao, Xiaojun, Wang, Fang, Du, Yuping, Wang, Qin, Jin, Nengzhi, Hai, Jun, Hu, Tiejun, Yang, Jinbo

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Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations von Pan, Dabo, Sun, Huijun, Bai, Chongliang, Shen, Yulin, Jin, Nengzhi, Liu, Huanxiang, Yao, Xiaojun

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Wavelet Analysis of DNA Walks on the Human and Chimpanzee MAGE/CSAG-palindromes von Qi, Yanjiao, Jin, Nengzhi, Ai, Duiyuan

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Comparative Simulative Analysis and Design of Single-Chain Self-Assembled Protein Cages von Xiao, Fei, Luo, Longfei, Liu, Xin, Ljubetič, Ajasja, Jin, Nengzhi, Jerala, Roman, Hu, Guang

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Adsorption Behaviors of Typical Proteins on BP, GR, and C2N Surfaces von Liu, Ruirui, Zhai, Honglin, Meng, Yajie, Zhu, Min, Wen, Tao, Jin, Nengzhi

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Adsorption Behaviors of Typical Proteins on BP, GR, and C 2 N Surfaces von Liu, Ruirui, Zhai, Honglin, Meng, Yajie, Zhu, Min, Wen, Tao, Jin, Nengzhi

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Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy... von Bai, Qifeng, Shen, Yulin, Jin, Nengzhi, Liu, Huanxiang, Yao, Xiaojun

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In Silico Identification of Protein S‑Palmitoylation Sites and Their Involvement in Human Inherited Disease von Li, Shuyan, Li, Jiazhong, Ning, Lulu, Wang, Shaopeng, Niu, Yuzhen, Jin, Nengzhi, Yao, Xiaojun, Liu, Huanxiang, Xi, Lili

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Antibacterial efficacy and molecular docking analysis of Huang-Lian-Jie-Du Decoction against the phytopathogenic bacteria P. carotovorum PC1 von Qi, Yanjiao, Zhang, Hong, Wang, Dongmei, Ding, Gongtao, Ma, Zhongren, Zhou, Xueyan, Luo, Xingping, Jin, Nengzhi, Wang, Mingyang, Lu, Huining

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Mechanism and origin of enantioselectivity for organocatalyzed asymmetric heteroannulation of alkynes in the construction of axially chiral C2-arylquinoline von Gao, Ge, Liang, Peng-Yu, Jin, Nengzhi, Zhao, Zi-Bo, Tian, Xiao-Cheng, Xie, Dong, Tu, Chi-Zhou, Zhang, Hai-Rong, Zhou, Pan-Pan, Yang, Zhaoyong

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Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules von Wang, Zhongbo, Shi, Beichen, Jin, Nengzhi, Zhang, Zhifei

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A Universal Strategy To Prepare Sulfur-Containing Polymer Composites with Desired Morphologies for Lithium–Sulfur Batteries von Zeng, Shao-Zhong, Zeng, Xierong, Tu, Wenxuan, Huang, Haitao, Yu, Liang, Yao, Yuechao, Jin, Nengzhi, Zhang, Qi, Zou, Jizhao

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Understanding the drug resistance mechanism of hepatitis C virus NS5B to PF-00868554 due to mutations of the 423 site: a computational study von Jiao, Pingzu, Xue, Weiwei, Shen, Yulin, Jin, Nengzhi, Liu, Huanxiang

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The role of Cys179–Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations von Ning, Lulu, Guo, Jingjing, Jin, Nengzhi, Liu, Huanxiang, Yao, Xiaojun

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Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical von Gao, Hong, Wang, Miaomiao, Jin, Tongyin, Shi, Jian, Yao, Xiaojun, Jin, Nengzhi

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